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Basic Information
CAS No.: 4792-29-4
Name: 5-Carboxyphthalide
Molecular Structure:
Molecular Structure of 4792-29-4 (5-Carboxyphthalide)
Formula: C9H6 O4
Molecular Weight: 178.144
Synonyms: 5-Phthalancarboxylicacid, 1-oxo- (8CI); 1,4-Benzenedicarboxylic acid, (hydroxymethyl)-, g-lactone; 5-Carboxyphthalide;Phthalide-5-carboxylic acid
EINECS: 225-343-5
Density: 1.502
Boiling Point: 481.1 °C at 760 mmHg
Flash Point: 206.3 °C
Appearance: White to off white odorless powder
Hazard Symbols: Xi,Xn
Risk Codes: 22
PSA: 63.60000
LogP: 1.05520
Related products
Synthetic route
100-21-0

terephthalic acid

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
With sulfuric acid; paraformaldehyde In water82%
With hydrogenchloride; sodium hydroxide; sulfur trioxide In 1,3,5-Trioxan; water
With hydrogenchloride; sodium hydroxide; sulfur trioxide In 1,3,5-Trioxan; water
50-00-0

formaldehyd

100-21-0

terephthalic acid

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
With sulfuric acid; sulfur trioxide at 100 - 150℃; for 5 - 6h;76.4%
49715-04-0

chlorosulfuric acid chloromethyl ester

100-21-0

terephthalic acid

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
at 27 - 130℃; for 3h; Product distribution / selectivity; Industry scale; Neat (no solvent);60%
85118-25-8

1-oxo-1,3-dihydroisobenzofuran-5-carboxamide

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
With sodium hydroxide anschliessend Ansaeuern;
23405-34-7

hydroxymethyl-terephthalic acid

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
at 110℃;
69526-90-5

2-formyl-4-carboxybenzoic acid

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
With sodium hydroxide
phthalide-dicarboxylic acid-(3.5)

phthalide-dicarboxylic acid-(3.5)

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
at 240℃;
65399-05-5

5-amino-3H-isobenzofuran-1-one

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: copper (II)-sulfate; potassium cyanide / ueber eine wss. Diazoniumsalz-Loesung
2: aqueous sulfuric acid
3: aq. NaOH solution / anschliessend Ansaeuern
View Scheme
82104-74-3

1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aqueous sulfuric acid
2: aq. NaOH solution / anschliessend Ansaeuern
View Scheme
With sulfuric acid In water Reflux;

2-dichloromethyl-4-trichloromethyl-benzoyl chloride

4792-29-4

5-carboxyphtalide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: calcium carbonate; water
2: NaOH-solution
View Scheme
Raw Materials
69526-90-5
85118-25-8
21900-42-5
100-21-0
49715-04-0
50-00-0
89-74-7
110-88-3
Downstream Products
227954-90-7
333333-34-9
23405-32-5
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Chemistry

IUPAC Name: 1-Oxo-3H-2-benzofuran-5-carboxylic acid
Synonyms of 5-Carboxyphthalide (CAS NO.4792-29-4): Phthalide-5-carboxylic acid ; 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid ; 1-Oxo-5-phthalancarboxylic acid
CAS NO: 4792-29-4
Molecular Formula: C9H6O4
Molecular Weight: 178.14
Molecular Structure:
EINECS: 225-343-5
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 52.6 Å2
Index of Refraction: 1.635
Molar Refractivity: 42.48 cm3
Molar Volume: 118.5 cm3
Surface Tension: 66.3 dyne/cm
Density: 1.502 g/cm3
Flash Point: 206.3 °C
Enthalpy of Vaporization: 78.55 kJ/mol
Boiling Point: 481.1 °C at 760 mmHg
Vapour Pressure: 4.57E-10 mmHg at 25°C
SMILES: O=C(O)c1ccc2C(=O)OCc2c1
InChI: InChI=1/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChIKey: QTWUWCFGWYYRRL-UHFFFAOYAG
Std. InChI: InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
Std. InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
Product Categories of 5-Carboxyphthalide (CAS NO.4792-29-4): blocks;Carboxes

Safety Profile

Hazard Codes: IrritantXi
Hazard Note: Irritant